Abstract
In order to analyze atomistic defects or resultant phase transitions caused by an external or an internal disturbance, we have proposed a numerical methodology termed pixel mapping (PM) on the basis of crystallography. This method was first used for a diamond-type crystal [Phys. Rev. B 66 (2002) 094103], to quantify the mesoscopic or macroscopic structural changes in crystals from microscopic information about atomistic redistribution, which is supplied in the form of digital data obtained by a molecular dynamics simulation. We have analyzed point defects, agglomerated defects, and crystalline-to-amorphous transitions by defining a long-range-order parameter that characterizes the degree of perfection of a crystal. The major advantage of the PM method is a coarse-grained methodology by which the Miller indices of planar defects are defined. In this study, we have extended the PM method to cover the 24 prototypes of cubic crystals listed in the StrukturBericht database and we present the PM Table for those...
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